Dataset

Mono(2-ethyl-oxo-hexyl) trimelliate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115932 contains the MS2 mass spectrum of Mono(2-ethyl-oxo-hexyl) trimelliate with the InChIkey BAIGYCWXMXEZKY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H20O7/c1-3-11(5-4-10(2)18)9-24-17(23)14-8-12(15(19)20)6-7-13(14)16(21)22/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)(H,21,22)
SMILES CCC(CCC(C)=O)COC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChI Key BAIGYCWXMXEZKY-UHFFFAOYSA-N
Molecular Formula C17H20O7
Exact Mass 336.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN115932
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MetadataPublished 2021-08-06
Related Molecule
  • 2-(2-ethyl-5-oxohexoxy)carbonylterephthalic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    155898861 PubChem
    The data in this table is sourced from UniChem at EBI.